Dear Dr. Tran,
The problem is solved. Its running fine now.
withy regards,
On Tue, 27 Jun 2023 at 13:45, wrote:
> You have to delete case.inm_vresp and case.vresp*. These files are not
> used for the functional that you have chosen and may perturb lapw0.
>
> On 27.06.2023
You have to delete case.inm_vresp and case.vresp*. These files are not
used for the functional that you have chosen and may perturb lapw0.
On 27.06.2023 07:08, shamik chakrabarti wrote:
Dear Prof. Blaha,
I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web
When clicking in w2web it tells you the command it actually executes at
the top of the screen.
Is it the same as what you type ? So this can't make the difference.
You only answered the last sentence of my previous emai (but this twice
??)l. Please read the complete email.
Am 27.06.2023
Dear Prof. Blaha,
I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while when I
tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0
-ec 0.0001 -cc 0.0001 -min" its showing the above
XC = XC_GGA_X_B86_R EC_LDA VC_LDA
On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote:
> Why do you have case.vrespup/dn/sum ??
>
> Do you have a case.inm_vresp file ? This is not recommended anymore.
>
> What is your XC in case.in0 ?
>
>
> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>
>
Why do you have case.vrespup/dn/sum ??
Do you have a case.inm_vresp file ? This is not recommended anymore.
What is your XC in case.in0 ?
Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
Dear Wien2k users,
I have tried to optimize structural coordinates
of a
Dear Wien2k users,
I have tried to optimize structural coordinates of a
layered structure by using the command in the terminal runsp_lapw -nlvdw
-fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
cycle;
changing nlvdw.in2
changing nlvdw.in2_ls
Thanks for the hint about /var/log. Indeed, you are correct as the OOM
(Out of memory) error is there:
username@computername:~$ grep nlvdw /var/log/syslog
Feb 23 19:05:39 computername kernel: [105834.424171] [26474] 1000
26474 2170623 645513 17096704 617348 0 nlvdw
Feb 23
Sounds like it was an OOM error [1]. There should be something in the
system logs (e.g. /var/log). Since OOM handling is performed by the kernel
it is not simple to trap this.
[1] e.g. https://en.m.wikipedia.org/wiki/Out_of_memory
_
Professor Laurence Marks
"Research is to see what everybody
I did some more testing of the nlvdw package compiled with gfortran with
.outputnlvdw having unit 6. A nlvdw calculation runs fine. It does
appear to just be due to a deficiency of resources for my system.
Further details given below should you be interested in them.
In gcc-7.4.0.tar.gz at
of
shamik chakrabarti
*Sent:* Sunday, February 16, 2020 4:50 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Error in nlvdw
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmail.com>> wrote:
on behalf of
shamik chakrabarti
*Sent:* Sunday, February 16, 2020 4:50 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Error in nlvdw
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmai
tc. do.
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 5:31 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> I am able to run GGA on the same structure & t
In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, etc.
do.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, February 16, 2020 5:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
I am able to run GGA
M in total.
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 5:21 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> Dear Prof. Tran,
>
> Thank you so much for your reply. I got
ail.com>>
Sent: Sunday, February 16, 2020 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks
mailto:laurence.ma...@gmail.com>> wrote:
It is probably
ng list
> updated Fortran files for the nlvdw module. With these updates, MPI
> calculations should be much faster.
> F. Tran
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Sunday, February 16, 2020 4:50 PM
> *To:*
of shamik
chakrabarti
Sent: Sunday, February 16, 2020 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks
mailto:laurence.ma...@gmail.com>> wrote
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks
wrote:
> It is probably impossible for anyone to help you with so little
> information, beyond guesses which may be wrong.
>
> 1) What information (errors) are in *.error, *.outputnlvdw,
It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.
1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log
?
2) What omp are you using? What mpi?
3) What is the FFT size you are using, how much memory do you have?
A
Also...When I am running the simulation for simple case like Li, nlvdw
works fine. The error is showing for big structures as has been attached
in the earlier mail. Is it related to large IFFT parameter in case.in0 as
came by default for Li-Sn alloy.
Looking forward to your reply eagerly.
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